2-[2-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-phenylmethoxyphenoxy]acetic acid

C29H30FNO6 — CID 110077649

IUPAC2-[2-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-phenylmethoxyphenoxy]acetic acid
SMILESCC(=O)N[C@]1(C)C[C@@H](c2ccc(F)cc2)O[C@@H](c2cc(OCc3ccccc3)ccc2OCC(=O)O)C1
InChIInChI=1S/C29H30FNO6/c1-19(32)31-29(2)15-26(21-8-10-22(30)11-9-21)37-27(16-29)24-14-23(12-13-25(24)36-18-28(33)34)35-17-20-6-4-3-5-7-20/h3-14,26-27H,15-18H2,1-2H3,(H,31,32)(H,33,34)/t26-,27+,29+/m0/s1
InChIKeyMASYFRYMPJXZIK-YIKNKFAXSA-N
MW507.56 g/mol
LogP5.36
Rot. Bonds9

About 2-[2-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-phenylmethoxyphenoxy]acetic acid

2-[2-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-phenylmethoxyphenoxy]acetic acid (PubChem CID 110077649) has the molecular formula C29H30FNO6 and a molecular weight of 507.56 g/mol. Its IUPAC name is 2-[2-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-phenylmethoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-phenylmethoxyphenoxy]acetic acid
PubChem CID110077649
Molecular FormulaC29H30FNO6
Molecular Weight507.56 g/mol
Exact Mass507.21
IUPAC Name2-[2-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-phenylmethoxyphenoxy]acetic acid
SMILESCC(=O)N[C@]1(C)C[C@@H](c2ccc(F)cc2)O[C@@H](c2cc(OCc3ccccc3)ccc2OCC(=O)O)C1
InChIInChI=1S/C29H30FNO6/c1-19(32)31-29(2)15-26(21-8-10-22(30)11-9-21)37-27(16-29)24-14-23(12-13-25(24)36-18-28(33)34)35-17-20-6-4-3-5-7-20/h3-14,26-27H,15-18H2,1-2H3,(H,31,32)(H,33,34)/t26-,27+,29+/m0/s1
InChIKeyMASYFRYMPJXZIK-YIKNKFAXSA-N
XLogP5.36
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.56
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-phenylmethoxyphenoxy]acetic acid?
The IUPAC name of 2-[2-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-phenylmethoxyphenoxy]acetic acid (CID 110077649) is 2-[2-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-phenylmethoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-phenylmethoxyphenoxy]acetic acid?
The canonical SMILES for 2-[2-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-phenylmethoxyphenoxy]acetic acid is CC(=O)N[C@]1(C)C[C@@H](c2ccc(F)cc2)O[C@@H](c2cc(OCc3ccccc3)ccc2OCC(=O)O)C1.
What is the InChIKey of 2-[2-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-phenylmethoxyphenoxy]acetic acid?
The InChIKey is MASYFRYMPJXZIK-YIKNKFAXSA-N. The full InChI is InChI=1S/C29H30FNO6/c1-19(32)31-29(2)15-26(21-8-10-22(30)11-9-21)37-27(16-29)24-14-23(12-13-25(24)36-18-28(33)34)35-17-20-6-4-3-5-7-20/h3-14,26-27H,15-18H2,1-2H3,(H,31,32)(H,33,34)/t26-,27+,29+/m0/s1.
What are the key properties of 2-[2-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-phenylmethoxyphenoxy]acetic acid?
2-[2-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-phenylmethoxyphenoxy]acetic acid has a molecular weight of 507.56 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-phenylmethoxyphenoxy]acetic acid is sourced from PubChem (CID 110077649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).